5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 739133
• 分子式: C16H14ClN5O3
• 平均质量: 359.76706
• 单一同位素质量: 359.07851701
• SMILES: c1(nc(on1)CN1C(Cc2c(nc[nH]2)C1)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C16H14ClN5O3/c17-10-4-2-1-3-9(10)15-20-14(25-21-15)7-22-6-12-11(18-8-19-12)5-13(22)16(23)24/h1-4,8,13H,5-7H2,(H,18,19)(H,23,24)
• InChIKey: SNVOEIGWEYGKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.097583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40163368
• LogD (pH = 7.4): -0.8036955
• Log P: 0.47978598
• 摩尔折射率: 100.9323 cm^3
• 极化性: 34.615143 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.97
• LOG S: -5.57
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4